2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one

C16H20O2S — CID 12693045

IUPAC2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(O)C1(Sc2ccccc2)CC1
InChIInChI=1S/C16H20O2S/c17-14-9-5-4-8-13(14)15(18)16(10-11-16)19-12-6-2-1-3-7-12/h1-3,6-7,13,15,18H,4-5,8-11H2
InChIKeyYDFBEHWMZYFQIJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.43
Rot. Bonds4

About 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one

2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one (PubChem CID 12693045) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
PubChem CID12693045
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(O)C1(Sc2ccccc2)CC1
InChIInChI=1S/C16H20O2S/c17-14-9-5-4-8-13(14)15(18)16(10-11-16)19-12-6-2-1-3-7-12/h1-3,6-7,13,15,18H,4-5,8-11H2
InChIKeyYDFBEHWMZYFQIJ-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-4-phenylbutanethioate
CID 102533791
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
(1S,5R,8R,9R)-8-hydroxy-9-phenylsulfanylbicyclo[3.3.1]non-3-en-2-one
CID 60156648
S-phenyl 3-hydroxy-2-phenylpropanethioate
CID 314615
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one (CID 12693045) is 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one is O=C1CCCCC1C(O)C1(Sc2ccccc2)CC1.
What is the InChIKey of 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one?
The InChIKey is YDFBEHWMZYFQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c17-14-9-5-4-8-13(14)15(18)16(10-11-16)19-12-6-2-1-3-7-12/h1-3,6-7,13,15,18H,4-5,8-11H2.
What are the key properties of 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one?
2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one has a molecular weight of 276.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 12693045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).